(Color online) Perspective view of .
Experimental spectra of and (inset) of NHase in water.
Gas phase spectrum from TZP (solid line) and DZ (dashed line) basis sets. Individual excitations broadened with Gaussians with a bandwidth of .
Spectrum of a single solute/solvent configuration (dashed line) compared with the gas phase spectrum (drawn line). Normalized spectra, broadened by gaussians with a bandwidth of .
Comparison between uncorrected (solid line) and corrected (dashed line) spectrum for a single solute configuration.
Experimental visible spectrum (solid line) reconstructed from Ref. 2 with three Gaussians. Computed spectrum (dashed line) of 25 solute/solvent configurations collected in 60 boxes and broaden with Gaussians with bandwidth of , and (dotted) the same, collected in 200 boxes without broadening.
(Color online) Molecular orbitals 129, 131, and 132 of in water.
Radial distributions of O (water, solid line) and H (water, dashed line) relative to S of obtained from 100 solute/solvent configurations.
Correction table for and excitations present in both the normal calculation and in the spin-flip calculation. Single solute/solvent configuration. For explanation of symbols, see text.
Major contributions of basis functions to the MOs involved in the (far) infrared transitions.
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